Journal of Applied Crystallography

Volume 46, Part 3 (June 2013)

research papers

J. Appl. Cryst. (2013). 46, 656-662    [ doi:10.1107/S0021889813006225 ]

Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone

A. M. Reilly, D. A. Wann, M. J. Gutmann, M. Jura, C. A. Morrison and D. W. H. Rankin

Abstract: The benefits of combining experimental and computational methods have been demonstrated by a study of the dynamics and solid-state structure of [alpha]-benzo­phenone. Dispersion-corrected and -uncorrected density functional theory molecular dynamics simulations were used to obtain displacement parameters, with the dispersion-corrected simulations showing good agreement with the experimental neutron and X-ray diffraction values. At 70 K, quantum-nuclear effects resulted in poor values for the hydrogen atoms, but the heavy-atom values still show excellent agreement, suggesting that molecular dynamics simulations can be a useful tool for determining displacement parameters where experimental data are poor or limited.

Keywords: density functional theory; molecular dynamics simulations; [alpha]-benzophenone; parameter prediction.

hkldisplay filedownload file

Structure factor file (CIF format) (80.9 kbytes)
[ doi:10.1107/S0021889813006225/kk5130Ph2CO2_Xray_295Ksup4.hkl ]
Contains datablock Ph2CO2_Xray_295K

hkldisplay filedownload file

Structure factor file (CIF format) (653.7 kbytes)
[ doi:10.1107/S0021889813006225/kk5130Ph2CO2_70K_neutronsup3.hkl ]
Contains datablock Ph2CO2_70K_neutron

hkldisplay filedownload file

Structure factor file (CIF format) (272.1 kbytes)
[ doi:10.1107/S0021889813006225/kk5130Ph2CO2_300K_neutronsup2.hkl ]
Contains datablock Ph2CO2_300K_neutron


To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.

 bibliographic record in  format

  Find reference:   Volume   Page   
  Search:     From   to      Advanced search

Copyright © International Union of Crystallography
IUCr Webmaster